REMARK Name = BDB038385 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.618 0.821 0.551 0.00 0.00 -0.029 A ATOM 2 C LIG 1 3.250 1.758 -0.451 0.00 0.00 +0.018 A ATOM 3 C LIG 1 1.924 1.888 -0.909 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.972 1.046 -0.345 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.492 0.935 -0.621 0.00 0.00 +0.151 C ATOM 6 N LIG 1 -0.924 -0.120 0.274 0.00 0.00 -0.248 N ATOM 7 C LIG 1 0.133 -0.630 1.028 0.00 0.00 +0.253 C ATOM 8 O LIG 1 0.190 -1.502 1.874 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.332 0.119 0.626 0.00 0.00 +0.043 A ATOM 10 C LIG 1 2.631 -0.021 1.085 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.256 -0.582 0.343 0.00 0.00 +0.129 A ATOM 12 N LIG 1 -2.546 -1.589 1.184 0.00 0.00 -0.236 NA ATOM 13 C LIG 1 -3.806 -2.081 1.263 0.00 0.00 +0.047 A ATOM 14 C LIG 1 -4.830 -1.535 0.498 0.00 0.00 +0.032 A ATOM 15 C LIG 1 -4.570 -0.465 -0.360 0.00 0.00 -0.012 A ATOM 16 C LIG 1 -3.250 0.000 -0.439 0.00 0.00 +0.052 A BRANCH 15 17 ATOM 17 C LIG 1 -5.644 0.161 -1.159 0.00 0.00 -0.007 A ATOM 18 C LIG 1 -6.828 0.691 -0.588 0.00 0.00 +0.027 A ATOM 19 C LIG 1 -7.823 1.232 -1.423 0.00 0.00 +0.012 A ATOM 20 C LIG 1 -7.654 1.280 -2.805 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -6.491 0.777 -3.374 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -5.501 0.221 -2.561 0.00 0.00 +0.009 A BRANCH 18 23 ATOM 23 C LIG 1 -7.094 0.686 0.851 0.00 0.00 +0.164 A ATOM 24 N LIG 1 -6.400 1.373 1.817 0.00 0.00 -0.317 N ATOM 25 C LIG 1 -5.305 2.288 1.655 0.00 0.00 +0.152 C ATOM 26 C LIG 1 -6.983 1.055 3.006 0.00 0.00 +0.225 A ATOM 27 N LIG 1 -7.995 0.249 2.798 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -8.075 0.028 1.443 0.00 0.00 -0.129 NA ENDBRANCH 18 23 ENDBRANCH 15 17 BRANCH 13 29 ATOM 29 C LIG 1 -4.082 -3.221 2.214 0.00 0.00 +0.038 C ATOM 30 C LIG 1 -3.073 -4.334 2.377 0.00 0.00 +0.010 C ATOM 31 C LIG 1 -4.367 -4.602 1.670 0.00 0.00 +0.010 C ENDBRANCH 13 29 ENDBRANCH 6 11 BRANCH 3 32 ATOM 32 C LIG 1 1.547 2.880 -1.974 0.00 0.00 +0.418 C ATOM 33 F LIG 1 2.567 3.686 -2.370 0.00 0.00 -0.166 F ATOM 34 F LIG 1 0.546 3.710 -1.567 0.00 0.00 -0.166 F ATOM 35 F LIG 1 1.081 2.272 -3.100 0.00 0.00 -0.166 F ENDBRANCH 3 32 BRANCH 1 37 ATOM 36 C LIG 1 5.287 0.302 2.422 0.00 0.00 +0.029 C ATOM 37 C LIG 1 5.085 0.726 0.960 0.00 0.00 +0.081 C BRANCH 37 38 ATOM 38 N LIG 1 5.766 -0.165 0.011 0.00 0.00 -0.307 NA ATOM 39 H LIG 1 5.453 -1.121 0.191 0.00 0.00 +0.123 HD BRANCH 38 40 ATOM 40 C LIG 1 7.233 -0.137 0.144 0.00 0.00 +0.116 C BRANCH 40 41 ATOM 41 C LIG 1 7.888 -0.769 -1.102 0.00 0.00 +0.079 C ATOM 42 C LIG 1 8.061 0.191 -2.317 0.00 0.00 +0.036 C ATOM 43 C LIG 1 9.492 0.481 -1.831 0.00 0.00 +0.006 C ATOM 44 C LIG 1 9.441 -0.842 -1.047 0.00 0.00 +0.036 C BRANCH 41 45 ATOM 45 O LIG 1 7.237 -2.023 -1.419 0.00 0.00 -0.387 OA ATOM 46 H LIG 1 6.328 -1.747 -1.641 0.00 0.00 +0.210 HD ENDBRANCH 41 45 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 10